(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride

C27H50Cl2N2O4 — CID 158156246

About (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride

(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride (PubChem CID 158156246) has the molecular formula C27H50Cl2N2O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride
• PubChem CID: 158156246
• Molecular Formula: C27H50Cl2N2O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 536.31
• IUPAC Name: (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride
• SMILES: CCC[C@@H]1CCCN1[C@H](N)[C@@H](O)CC[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl.Cl
• InChI: InChI=1S/C27H48N2O4.2ClH/c1-6-9-23-10-7-15-29(23)27(28)24(30)13-12-22(20(2)3)18-21-11-14-25(32-5)26(19-21)33-17-8-16-31-4;;/h11,14,19-20,22-24,27,30H,6-10,12-13,15-18,28H2,1-5H3;2*1H/t22-,23+,24-,27-;;/m0../s1
• InChIKey: RQSSZMFYOHGJEL-QKHZKOQHSA-N
• XLogP: 5.46
• TPSA: 77.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride?

The IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride (CID 158156246) is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride.

What is the SMILES notation for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride?

The canonical SMILES for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride is CCC[C@@H]1CCCN1[C@H](N)[C@@H](O)CC[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl.Cl.

What is the InChIKey of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride?

The InChIKey is RQSSZMFYOHGJEL-QKHZKOQHSA-N. The full InChI is InChI=1S/C27H48N2O4.2ClH/c1-6-9-23-10-7-15-29(23)27(28)24(30)13-12-22(20(2)3)18-21-11-14-25(32-5)26(19-21)33-17-8-16-31-4;;/h11,14,19-20,22-24,27,30H,6-10,12-13,15-18,28H2,1-5H3;2*1H/t22-,23+,24-,27-;;/m0../s1.

What are the key properties of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride?

(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride has a molecular weight of 537.61 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2R)-2-propylpyrrolidin-1-yl]heptan-2-ol;dihydrochloride is sourced from PubChem (CID 158156246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).